Discussion leader: Yvonne Martin, Abbott Labs
|Sunday p.m.||Fundamental issues in computer-aided drug design|
- Barry Honig (Columbia)
"Binding Affinities: Do we understand them, can we calculate them, can we circumvent the problem?"
- Johnny Gasteiger (Erlangen)
"A Hierarchy of Structure Representations"
Discussion leader: Carla Mattos, North Carolina State Univ.
|Monday a.m||Structural breakthroughs on targets of therapeutic relevance |
- Rachel Green (Johns Hopkins)
"Ribosomal translocation of the mRNA:tRNA complex"
- Gert Vriend (CMBI, Nijmegen)
"GPCRs, a new structure, a new start"
- Benoit Roux (Cornell)
"Computational studies of potassium channel blockers"
Discussion leader: Manfred Kansy (Roche)
|Monday p.m.|| Fundamental issues in computer-aided drug design II |
- Ken Dill (UCSF)
"Water, Solvation, and the Hydrophobic Effect: Models and Assumptions We Often Make"
"open mike" I (brief oral presentations selected from posters)
moderator Peter Jurs, Penn State
- Mohammad Afshar, RiboTargets
The search for new anti-ribosomal drugs: results of an in silico screen against the crystal structure of GTPase activating region of the ribosome.
- Stefan Balaz, North Dakota State University
Subcellular pharmacokinetics in drug design.
- Andreas Bergner, Cambridge Crystallographic Data Centre
Onward development of Relibase+.
- Antonia T. do Amaral, University of Sao Paolo
Rational procedures for selection of SEAL parameters.
- Michael F.M. Engels, Janssen
Mining pharmacological databases: a fuzzy matching method for profile searches.
- Brian B. Goldman, Vertex
The Kubinyi paradox, Vapnik's statistical learning theory, and support vector machines.
- Michael S. Lajiness, Pharmacia
Biological promiscuity: what is it and how can you detect it?
- Susan L. McGovern, Northwestern
A mechanism for nonspecific inhibition of enzymes by small molecules.
- Hanoch Senderowitz, Peptor
Inhibition of protein-protein interactions through rational design of combinatorial libraries that mimic biological motifs.
- Shi-Yi Yue, AstraZeneca
Using molecular fragments to predict aqueous solubility.
Discussion leader: Richard Lewis, Lilly
|Tuesday a.m.||docking & scoring I |
- Brian Shoichet (Northwestern)
"Hits, Leads, and Artifacts from Molecular Docking & Other Screens."
- Martin Stahl (Roche)
"Evaluation of Empirical Scoring Schemes for Virtual Screening"
- Paul Charifson (Vertex)
"Docking & Scoring: Big Ideas, Images, and Distorted Facts"
Discussion leader: Richard Lewis, Lilly
|Tuesday p.m.||docking & scoring II |
- Michal Vieth (Lilly)
"Docking in QSAR and virtual screening. How close are we to understanding molecular recognition?"
- Christian Lemmen (Dupont)
"Applying Support Vector Machines in the Drug Discovery Process"
Discussion leader: Jon Mason, BMS
|Wednesday a.m.||3D pharmacophore methods|
- Klaus Gundertofte (Lundbeck)
"Common Pharmacophores (Super-pharmacophores) in Ion Channels, GPCRs, and Transporters"
- Gabriele Cruciani (U. of Perugia, Italy)
"Grid independent descriptors in pharmacophore identification and structure-property predictions"
- Jan Kelder (Organon)
"The Discovery of Novel, Structurally Diverse Serotonergic Ligands through 3D-Database Pharmacophore Searches"
Discussion leader: Diana Roe, Sandia Labs
|Wednesday p.m.||design of combinatorial libraries |
- Hans Matter (Aventis)
"Understanding Affinity and Selectivity of Protease Inhibitors by Combining Structure-Based Design and 3D-QSAR Approaches."
- Regine Bohacek (Ariad)
"Structure based design of scaffolds and side chain libraries results in high affinity ligands for the shallow binding site of Src SH2"
Discussion Leader: Chris Lipinski, Pfizer
|Thursday a.m. ||computational approaches to pharmaceutical and toxicological properties|
- Bill Egan (Pharmacopeia)
"Computational ADME Modeling: Data Quality, Robust Statistics, Fast vs. Slow Models, and Different Ways of Looking at the ADME Problem"
- Phil Burton (Pharmacia)
"Mechanistic considerations in modeling drug absorption"
- Edwin Matthews (FDA)
"Computational prediction of toxicological properties"
Discussion Leader: Gerry Maggiora, Pharmacia
|Thursday p.m.||Simulations of networks of reactions|
- Raima Larter (IU)
"Modeling Calcium Waves and other Nonlinear Dynamic Events in the Brain"